3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid

C15H21NO3 — CID 115248543

IUPAC3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CCN(C)CC2(C(=O)O)COC2)cc1
InChIInChI=1S/C15H21NO3/c1-12-3-5-13(6-4-12)7-8-16(2)9-15(14(17)18)10-19-11-15/h3-6H,7-11H2,1-2H3,(H,17,18)
InChIKeyWTKHLCUKVHZTLK-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.57
Rot. Bonds6

About 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid

3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248543) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
PubChem CID115248543
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CCN(C)CC2(C(=O)O)COC2)cc1
InChIInChI=1S/C15H21NO3/c1-12-3-5-13(6-4-12)7-8-16(2)9-15(14(17)18)10-19-11-15/h3-6H,7-11H2,1-2H3,(H,17,18)
InChIKeyWTKHLCUKVHZTLK-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248557
methyl 1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247688
1-[[methyl(2-pyridin-4-ylethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62271764
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
3-(hydroxymethyl)-N-methyl-N-(2-phenylethyl)oxetane-3-carboxamide
CID 115185456
N-ethyl-N-methyl-2-(4-methylphenyl)ethanamine
CID 58662120
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248373
1-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246649
3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
CID 115241858
[3-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]oxetan-3-yl]methanol
CID 115249120

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid (CID 115248543) is 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid is Cc1ccc(CCN(C)CC2(C(=O)O)COC2)cc1.
What is the InChIKey of 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The InChIKey is WTKHLCUKVHZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-3-5-13(6-4-12)7-8-16(2)9-15(14(17)18)10-19-11-15/h3-6H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).